[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

Automated Hypothesis Testing with Agentic Sequential Falsifications

❓Curie: Automated and Rigorous Scientific Experimentation with AI Agents

[NeurIPS'24] Generalizing Weather Forecast to Fine-grained Temporal Scales via Physics-AI Hybrid Modeling

[Briefings In Bioinformatics] DrugAssist: A Large Language Model for Molecule Optimization

AI for Science

Generative Pre-trained Graph Eulerian Transformer [ICML2025]

Learning the language of protein-protein interactions

SC23 Deep Learning at Scale Tutorial Material

Official implementation of Neural Lithography (SIGGRAPH Asia 2023)

ExtremeCast: Boosting Extreme Value Prediction for Global Weather Forecast

[NeurIPS 24] Probablistic Emulation of a Global Climate Model with Spherical DYffusion

[NeurIPS 2024] Physics-Informed Regularization for Domain-Agnostic Dynamical System Modeling

Official PyTorch implementation of PSE/PSRN: Fast and efficient symbolic expression discovery through parallelized symbolic enumeration. Evaluates millions of expressions simultaneously on GPU with automated subtree reuse.

Phyla: Towards a Foundation Model for Phylogenetic Inference

A platform for Interactive AI-assisted Hypothesis Generation [ACL 2025]

TAGMol: Target-Aware Gradient-guided Molecule Generation (ICML'24 ML4LMS Workshop)